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ASINEX-ZINC04966368

 MMsINC code: MMs00415128
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NCc1ccccc1)cccc2
InChI:   InChI=1/C21H23N3OS/c25-20(22-14-16-6-2-1-3-7-16)15-24-12-10-17(11-13-24)21-23-18-8-4-5-9-19(18)26-21/h1-9,17H,10-15H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=70.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.20214  SlogP: 4.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397139  Sterimol/B1: 3.56595  Sterimol/B2: 3.7619  Sterimol/B3: 4.01847
  Sterimol/B4: 4.09149  Sterimol/L: 22.297 
 
 Surface and Volume Properties
  Accessible surface: 656.092  Positive charged surface: 421.335  Negative charged surface: 234.758  Volume: 360.25
  Hydrophobic surface: 588.198  Hydrophilic surface: 67.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415129
ASINEX-ZINC04966368